节点文献
Sr+HF体系的动力学研究
Dynamical Study of the Competitive Model in Reaction Sr+HF→SrF+H
【摘要】 应用扩展的LEPS势能面 (PES) ,对处于 (Ecol=12 .9kcal/mol,v=0 ,j=0 )和 (Ecol=1.8kcal/mol,v =1,j=0 )两种初始条件下的Sr+HF体系振动态分布函数P(v’ )和反应几率函数P(b)和平均转动能分布Pv(<Ecol(j)>)进行了准经典轨线 (QCT)计算 ,计算结果与实验及相关理论符合得很好 ,且能给予实验以合理的动力学解释 .
【Abstract】 The quasiclassical trajectory method based on the extended LEPS potential energy surface has been employed here to investigate the reaction mechanism and features in the reaction Sr+HF→SrF+H at two reactional conditions (E col = 12.9 kcal/mol,v=0,j=0 and E col =1.8kcal/mol,v=1,j=0). We calculate the vibrational state distribution P(v) , the opacity function P(b) and the average rotational energy Pv(<E col (j)>) as well. The calculated results are in good agreement with the experimental data and give the experimental results reasonable dynamical interpretation.
【Key words】 LEPS potential energy surface； quasiclassical trajectory method (QCT)； competitive mechanism；
- 【文献出处】 河南师范大学学报(自然科学版) ,Journal of Henan Normal University(Natural Science) , 编辑部邮箱 ,2002年01期
- 【分类号】O643.12
- 【被引频次】1
- 【下载频次】25